data_5328 #Corrected using PDB structure: 1L7BA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 14 V HA 4.55 5.39 # 16 T HA 4.80 3.73 # 19 L HA 4.80 3.68 # 43 R HA 4.01 5.07 # 45 T HA 3.39 4.12 # 48 L HA 5.01 5.95 # 54 P HA 3.93 4.68 # 65 G HA 3.82 5.06 # 68 T HA 5.55 4.75 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 20 S C 173.69 167.83 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 41 V N 124.25 113.58 # 43 R N 116.59 129.05 # 49 V N 128.59 117.94 # 65 G N 108.29 122.14 # 82 T N 105.06 115.64 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.01 -0.26 -0.28 -0.71 -0.65 -0.10 # #bmr5328.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5328.str file): #HA CA CB CO N HN #N/A -0.27 -0.27 -0.71 -0.65 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.19 +/-0.23 +/-0.22 +/-0.54 +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.594 0.958 0.994 0.750 0.526 0.375 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.171 0.904 1.035 0.996 2.456 0.399 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the BRCT domain from Thermus thermophilus DNA ligase ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sahota Gurmukh S. . 2 Dixon Bonnie L. . 3 Huang Yuanpeng . . 4 Aramini James M. . 5 Bhattacharya Aneerban . . 6 Monleon Daniel . . 7 Swapna Gurla V.T. . 8 Yin Cuifeng . . 9 Anderson Steve . . 10 Tejero Roberto . . 11 Montelione Gaetano T. . stop_ _BMRB_accession_number 5328 _BMRB_flat_file_name bmr5328.str _Entry_type new _Submission_date 2002-03-19 _Accession_date 2002-03-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; NorthEast Structural Genomics Consortium (NESG) target WR64Tt. ; loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 461 '15N chemical shifts' 87 '13C chemical shifts' 370 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution NMR structure of the BRCT domain from Thermus thermophilus DNA ligase ; _Citation_status submitted _Citation_type journal _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sahota Gurmukh S. . 2 Dixon Bonnie L. . 3 Huang Yuanpeng . . 4 Aramini James M. . 5 Bhattacharya Aneerban . . 6 Monleon Daniel . . 7 Swapna Gurla V.T. . 8 Yin Cuifeng . . 9 Anderson Steve . . 10 Montelione Gaetano T. . 11 Tejero Roberto . . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_system_abbreviation_1 _Saveframe_category molecular_system _Mol_system_name 'DNA Ligase BRCT domain' _Abbreviation_common BRCT _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BRCT $BRCT stop_ _System_molecular_weight 10013 _System_physical_state native _System_oligomer_state monomer _System_type simple _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function "BRCT is mostly found in cell cycle regulation and DNA repair proteins" "BRCT is probably a protein-protein interaction domain" "Transcriptional activator" stop_ save_ ######################## # Monomeric polymers # ######################## save_BRCT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'DNA Ligase Thermus Thermophilus BRCT' _Abbreviation_common BRCT _Molecular_mass 10013 _Details ; Methionine starting sequence Residues 588-676 including BRCT domain (588-676) Rinally a Glycine and Serine. ; ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MEKGGEALKGLTFVITGELS RPREEVKALLRRLGAKVTDS VSRKTSYLVVGENPGSKLEK ARALGVPTLTEEELYRLLEA RTGKKAEELVGS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 LYS 4 GLY 5 GLY 6 GLU 7 ALA 8 LEU 9 LYS 10 GLY 11 LEU 12 THR 13 PHE 14 VAL 15 ILE 16 THR 17 GLY 18 GLU 19 LEU 20 SER 21 ARG 22 PRO 23 ARG 24 GLU 25 GLU 26 VAL 27 LYS 28 ALA 29 LEU 30 LEU 31 ARG 32 ARG 33 LEU 34 GLY 35 ALA 36 LYS 37 VAL 38 THR 39 ASP 40 SER 41 VAL 42 SER 43 ARG 44 LYS 45 THR 46 SER 47 TYR 48 LEU 49 VAL 50 VAL 51 GLY 52 GLU 53 ASN 54 PRO 55 GLY 56 SER 57 LYS 58 LEU 59 GLU 60 LYS 61 ALA 62 ARG 63 ALA 64 LEU 65 GLY 66 VAL 67 PRO 68 THR 69 LEU 70 THR 71 GLU 72 GLU 73 GLU 74 LEU 75 TYR 76 ARG 77 LEU 78 LEU 79 GLU 80 ALA 81 ARG 82 THR 83 GLY 84 LYS 85 LYS 86 ALA 87 GLU 88 GLU 89 LEU 90 VAL 91 GLY 92 SER stop_ save_ #################### # Natural source # #################### save_natural_source_BRCT.BLD.1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BRCT "T. thermophilus" 274 Eubacteria Monera Thermus thermophilus stop_ save_ ######################### # Experimental source # ######################### save_expermiental_source_BRCT.BLD.1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $BRCT 'recombinant technology' "E. coli" Escherichia coli BL21(DE3) pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BRCT 1.3 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BRCT 1.3 mM '[U-99% 15N]' stop_ save_ ############################# # Purity of the molecules # ############################# save_sample_mol_purity_1 _Saveframe_category sample_mol_purity _Sample_label $sample_1 loop_ _Mol_label _Mol_purity_value _Mol_purity_value_units _Mol_purity_measurement_method $BRCT 97 % 'SDS gel electrophoresis' stop_ save_ save_sample_mol_purity_2 _Saveframe_category sample_mol_purity _Sample_label $sample_2 loop_ _Mol_label _Mol_purity_value _Mol_purity_value_units _Mol_purity_measurement_method $BRCT 97 % 'SDS gel electrophoresis' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR6.1B _Version 6.1B loop_ _Vendor Varian stop_ loop_ _Task "data processing" stop_ loop_ _Platform_vendor Sun stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 97.231.15.18 loop_ _Vendor _Electronic_address "NIH Protein NMR Group" "http://spin.niddk.nih.gov/bax/software/NMRPipe/NMRPipe.html" stop_ loop_ _Task "spectral processing" stop_ loop_ _Platform_vendor Linux stop_ _Citation_label $ref-1 save_ save_sparky _Saveframe_category software _Name SPARKY _Version 3.91 loop_ _Task "peak picking" stop_ save_ save_autoassign _Saveframe_category software _Name AutoAssign _Version 1.7.6 loop_ _Vendor _Electronic_address Montelione "http://www-nmr.cabm.rutgers.edu/NMRsoftware/nmr_software.html" stop_ loop_ _Task "automated backbone 1H, 13C and 15N assignments" stop_ loop_ _Platform_vendor Linux stop_ _Details ; Please see references in $ref-2 and $ref-3. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'UNITY Inova' _Field_strength 500 _Software_version_number VNMR6.1B save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'UNITY Inova' _Field_strength 600 _Software_version_number VNMR6.1B save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment_1_H_COTOCSY _Saveframe_category NMR_applied_experiment _Experiment_name H_COTOCSY _Sample_label $sample_1 _Pulse_sequence_file_name pfg_H_hccconh-tocsy_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_2_H_COTOCSY _Saveframe_category NMR_applied_experiment _Experiment_name H_COTOCSY _Sample_label $sample_1 _Pulse_sequence_file_name pfg_H_hccconh-tocsy_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_3_HBHA(CBCACO)NH _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label $sample_1 _Pulse_sequence_file_name pfg_H_cbcaconh_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_4_13C-edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name "13C-edited NOESY" _Sample_label $sample_1 _Pulse_sequence_file_name pfgnoesyhetzych3v2.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_5_13C-edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name "13C-edited NOESY" _Sample_label $sample_1 _Pulse_sequence_file_name pfgnoesyhetzych3v2.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_6_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 _Pulse_sequence_file_name pfg_hnco_3ch3.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_7_C_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name C_CBCA(CO)NH _Sample_label $sample_1 _Pulse_sequence_file_name pfg_C_cbcaconh_3ch3.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_8_C_CBCANH _Saveframe_category NMR_applied_experiment _Experiment_name C_CBCANH _Sample_label $sample_1 _Pulse_sequence_file_name pfg_C_cbcanh_3ch10.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_9_NH_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name NH_HSQC _Sample_label $sample_1 _Pulse_sequence_file_name pfghetzych2_NH_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_10_H_CABB _Saveframe_category NMR_applied_experiment _Experiment_name H_CABB _Sample_label $sample_1 _Pulse_sequence_file_name pfg_H_hacanh_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_11_C_COBB _Saveframe_category NMR_applied_experiment _Experiment_name C_COBB _Sample_label $sample_1 _Pulse_sequence_file_name pfg_C_hacaconh_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_12_HACACOCANH _Saveframe_category NMR_applied_experiment _Experiment_name HACACOCANH _Sample_label $sample_1 _Pulse_sequence_file_name pfg_C_hacacocanh_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_13_H_COBB _Saveframe_category NMR_applied_experiment _Experiment_name H_COBB _Sample_label $sample_1 _Pulse_sequence_file_name pfg_H_hacaconh_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_14_C_COTOCSY _Saveframe_category NMR_applied_experiment _Experiment_name C_COTOCSY _Sample_label $sample_1 _Pulse_sequence_file_name pfg_C_hccconh-tocsy_se2.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_15_13C-edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name "13C-edited NOESY" _Sample_label $sample_1 _Pulse_sequence_file_name pfgnoesyhetzych3v1.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_16_H_COTOCSY _Saveframe_category NMR_applied_experiment _Experiment_name H_COTOCSY _Sample_label $sample_1 _Pulse_sequence_file_name pfg_H_hccconh-tocsy_se1.c _Pulse_sequence_parameter_file_name procpar save_ save_NMR_applied_experiment_17_NH_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name NH_HSQC _Sample_label $sample_2 _Pulse_sequence_file_name pfghetzych2_NH_se1.c _Pulse_sequence_parameter_file_name procpar save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.2 . pH temperature 293 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_BRCT _Saveframe_category assigned_chemical_shifts loop_ _Software_label $autoassign stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name BRCT loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 LYS CG C 24.53 0.35 1 2 3 LYS HB2 H 1.77 0.02 1 3 3 LYS HB3 H 1.77 0.02 1 4 3 LYS C C 177.19 0.35 1 5 3 LYS HA H 4.25 0.02 1 6 3 LYS HE2 H 2.99 0.02 1 7 3 LYS CA C 56.53 0.35 1 8 3 LYS HE3 H 2.99 0.02 1 10 3 LYS HG2 H 1.36 0.02 1 11 3 LYS CD C 28.33 0.35 1 12 3 LYS HG3 H 1.36 0.02 1 13 3 LYS CE C 41.83 0.35 1 14 4 GLY N N 110.31 0.25 1 15 4 GLY HA2 H 3.93 0.02 1 16 4 GLY H H 8.64 0.02 1 17 4 GLY HA3 H 3.93 0.02 1 18 4 GLY CA C 45.43 0.35 1 19 4 GLY C C 174.49 0.35 1 20 5 GLY N N 107.03 0.25 1 21 5 GLY HA2 H 4.05 0.02 1 22 5 GLY H H 8.30 0.02 1 23 5 GLY HA3 H 4.05 0.02 1 24 5 GLY CA C 45.53 0.35 1 25 5 GLY C C 173.69 0.35 1 26 6 GLU N N 116.87 0.25 1 27 6 GLU CG C 36.23 0.35 1 28 6 GLU HA H 4.39 0.02 1 29 6 GLU C C 177.69 0.35 1 30 6 GLU H H 8.26 0.02 1 31 6 GLU CA C 55.63 0.35 1 32 6 GLU CB C 30.03 0.35 1 33 6 GLU HG2 H 2.11 0.02 1 34 6 GLU HG3 H 2.11 0.02 1 35 7 ALA N N 123.59 0.25 1 36 7 ALA H H 8.09 0.02 1 37 7 ALA CA C 55.23 0.35 1 38 7 ALA CB C 19.63 0.35 1 39 7 ALA HA H 4.11 0.02 1 40 7 ALA C C 178.29 0.35 1 41 7 ALA HB H 1.39 0.02 1 42 8 LEU N N 112.03 0.25 1 43 8 LEU CG C 27.23 0.35 1 44 8 LEU HB2 H 1.44 0.02 2 45 8 LEU HB3 H 1.80 0.02 2 46 8 LEU HA H 4.54 0.02 1 47 8 LEU C C 174.39 0.35 1 48 8 LEU CD1 C 21.73 0.35 1 49 8 LEU CD2 C 21.73 0.35 1 50 8 LEU H H 8.68 0.02 1 51 8 LEU CA C 52.13 0.35 1 52 8 LEU HG H 0.79 0.02 1 54 9 LYS C C 177.39 0.35 1 55 9 LYS H H 7.08 0.02 1 56 9 LYS CA C 58.23 0.35 1 57 9 LYS CB C 32.53 0.35 1 58 9 LYS CE C 41.83 0.35 1 59 9 LYS N N 118.63 0.25 1 60 9 LYS CG C 24.43 0.35 1 61 9 LYS HB2 H 1.80 0.02 1 62 9 LYS HB3 H 1.80 0.02 1 63 9 LYS HA H 4.00 0.02 1 64 9 LYS HD2 H 1.45 0.02 1 65 9 LYS HD3 H 1.45 0.02 1 66 9 LYS HE2 H 2.99 0.02 1 67 9 LYS HE3 H 2.99 0.02 1 68 9 LYS HG2 H 1.36 0.02 2 69 9 LYS HG3 H 1.46 0.02 2 70 10 GLY N N 114.05 0.25 1 71 10 GLY H H 8.87 0.02 1 72 10 GLY CA C 45.83 0.35 1 73 10 GLY HA2 H 3.59 0.02 2 74 10 GLY HA3 H 4.29 0.02 2 75 10 GLY C C 174.59 0.35 1 76 11 LEU N N 120.61 0.25 1 77 11 LEU H H 8.03 0.02 1 78 11 LEU CA C 53.93 0.35 1 79 11 LEU HB2 H 2.15 0.02 2 80 11 LEU CB C 44.53 0.35 1 81 11 LEU HB3 H 0.88 0.02 2 82 11 LEU HA H 4.75 0.02 1 84 12 THR N N 116.75 0.25 1 85 12 THR H H 8.78 0.02 1 86 12 THR CA C 61.13 0.35 1 87 12 THR CB C 70.53 0.35 1 88 12 THR HA H 5.30 0.02 1 89 12 THR C C 173.69 0.35 1 90 12 THR HG2 H 1.03 0.02 1 91 12 THR CG2 C 22.03 0.35 1 92 12 THR HB H 3.97 0.02 1 93 13 PHE N N 124.23 0.25 1 94 13 PHE CZ C 130.93 0.35 1 95 13 PHE HA H 5.52 0.02 1 96 13 PHE HD1 H 7.01 0.02 1 97 13 PHE HD2 H 7.01 0.02 1 98 13 PHE CD1 C 132.13 0.35 1 99 13 PHE CD2 C 132.13 0.35 1 100 13 PHE HE1 H 6.85 0.02 1 101 13 PHE HE2 H 6.85 0.02 1 102 13 PHE CE1 C 132.13 0.35 1 103 13 PHE H H 9.37 0.02 1 104 13 PHE CE2 C 132.13 0.35 1 105 13 PHE CA C 56.23 0.35 1 106 13 PHE CB C 43.83 0.35 1 107 13 PHE HZ H 7.03 0.02 1 108 14 VAL N N 118.43 0.25 1 109 14 VAL H H 7.97 0.02 1 110 14 VAL CA C 60.53 0.35 1 111 14 VAL CB C 35.13 0.35 1 112 14 VAL HG1 H 0.72 0.02 1 113 14 VAL CG1 C 21.93 0.35 1 114 14 VAL HA H 4.56 0.02 1 115 14 VAL C C 173.59 0.35 1 116 14 VAL HG2 H 0.72 0.02 1 117 14 VAL CG2 C 21.93 0.35 1 118 14 VAL HB H 1.50 0.02 1 119 15 ILE N N 126.61 0.25 1 120 15 ILE HA H 4.78 0.02 1 121 15 ILE C C 174.19 0.35 1 122 15 ILE HB H 1.45 0.02 1 123 15 ILE HD1 H 0.61 0.02 1 124 15 ILE CD1 C 13.73 0.35 1 125 15 ILE H H 9.26 0.02 1 126 15 ILE CA C 60.33 0.35 1 128 15 ILE CG1 C 27.83 0.35 1 129 15 ILE HG2 H 0.71 0.02 1 130 15 ILE CG2 C 18.33 0.35 1 131 16 THR N N 120.26 0.25 1 132 16 THR H H 8.86 0.02 1 133 16 THR CA C 59.83 0.35 1 134 16 THR CB C 70.63 0.35 1 135 16 THR HA H 4.81 0.02 1 136 16 THR C C 171.19 0.35 1 137 16 THR HG2 H 1.16 0.02 1 138 16 THR CG2 C 20.93 0.35 1 139 16 THR HB H 3.71 0.02 1 140 17 GLY N N 112.46 0.25 1 141 17 GLY HA2 H 3.60 0.02 2 142 17 GLY H H 8.39 0.02 1 143 17 GLY HA3 H 3.74 0.02 2 144 17 GLY CA C 44.03 0.35 1 145 17 GLY C C 172.09 0.35 1 146 18 GLU N N 118.06 0.25 1 147 18 GLU CG C 35.33 0.35 1 148 18 GLU HB2 H 1.79 0.02 1 149 18 GLU HB3 H 1.79 0.02 1 150 18 GLU HA H 4.37 0.02 1 151 18 GLU C C 176.19 0.35 1 152 18 GLU H H 9.21 0.02 1 153 18 GLU CA C 56.03 0.35 1 154 18 GLU CB C 31.23 0.35 1 155 18 GLU HG2 H 2.27 0.02 1 156 18 GLU HG3 H 2.27 0.02 1 157 19 LEU N N 126.19 0.25 1 158 19 LEU CG C 26.23 0.35 1 159 19 LEU HB2 H 1.59 0.02 2 160 19 LEU HB3 H 1.97 0.02 2 161 19 LEU HA H 4.81 0.02 1 162 19 LEU C C 176.29 0.35 1 163 19 LEU HD1 H 0.15 0.02 2 164 19 LEU HD2 H 0.62 0.02 2 165 19 LEU CD1 C 22.03 0.35 1 166 19 LEU CD2 C 22.03 0.35 1 167 19 LEU H H 8.76 0.02 1 168 19 LEU HG H 1.07 0.02 1 169 19 LEU CA C 53.33 0.35 1 170 19 LEU CB C 42.43 0.35 1 172 20 SER H H 10.41 0.02 1 173 20 SER HB2 H 3.93 0.02 1 174 20 SER CA C 60.93 0.35 1 175 20 SER HB3 H 3.93 0.02 1 176 20 SER CB C 63.13 0.35 1 177 20 SER HA H 4.16 0.02 1 178 20 SER C C 173.69 0.35 1 179 21 ARG N N 118.97 0.25 1 180 21 ARG H H 6.99 0.02 1 181 21 ARG HB2 H 1.27 0.02 2 182 21 ARG CA C 51.93 0.35 1 183 21 ARG HB3 H 1.70 0.02 2 184 21 ARG CB C 30.83 0.35 1 185 21 ARG HA H 4.69 0.02 1 186 21 ARG C C 172.19 0.35 1 187 22 PRO CG C 27.73 0.35 1 188 22 PRO HB2 H 2.46 0.02 2 189 22 PRO HB3 H 1.72 0.02 2 190 22 PRO HA H 4.27 0.02 1 191 22 PRO C C 177.69 0.35 1 192 22 PRO HD2 H 3.48 0.02 2 193 22 PRO HD3 H 3.76 0.02 2 194 22 PRO CA C 63.03 0.35 1 195 22 PRO CB C 32.33 0.35 1 196 22 PRO HG2 H 1.44 0.02 1 197 22 PRO CD C 50.63 0.35 1 198 22 PRO HG3 H 1.44 0.02 1 199 23 ARG N N 125.97 0.25 1 200 23 ARG HB2 H 2.07 0.02 2 201 23 ARG HB3 H 1.73 0.02 2 202 23 ARG HA H 3.60 0.02 1 203 23 ARG C C 178.39 0.35 1 204 23 ARG HD2 H 3.23 0.02 1 205 23 ARG HD3 H 3.23 0.02 1 206 23 ARG HE H 4.18 0.02 1 207 23 ARG H H 8.87 0.02 1 208 23 ARG CA C 60.43 0.35 1 209 23 ARG CB C 30.43 0.35 1 210 23 ARG HG2 H 0.55 0.02 1 211 23 ARG CD C 42.93 0.35 1 212 23 ARG HG3 H 0.55 0.02 1 213 24 GLU N N 115.11 0.25 1 214 24 GLU CG C 35.73 0.35 1 215 24 GLU H H 9.35 0.02 1 216 24 GLU CA C 59.13 0.35 1 217 24 GLU HB2 H 1.99 0.02 1 218 24 GLU CB C 28.43 0.35 1 219 24 GLU HB3 H 1.99 0.02 1 220 24 GLU HA H 3.89 0.02 1 221 24 GLU C C 179.19 0.35 1 222 25 GLU N N 118.65 0.25 1 223 25 GLU CG C 36.23 0.35 1 224 25 GLU H H 7.24 0.02 1 225 25 GLU CA C 58.83 0.35 1 226 25 GLU HB2 H 2.07 0.02 1 227 25 GLU CB C 29.53 0.35 1 228 25 GLU HB3 H 2.07 0.02 1 229 25 GLU HA H 4.07 0.02 1 230 25 GLU C C 179.09 0.35 1 231 26 VAL N N 120.51 0.25 1 232 26 VAL H H 7.38 0.02 1 233 26 VAL CA C 66.53 0.35 1 234 26 VAL CB C 31.23 0.35 1 235 26 VAL HG1 H 0.83 0.02 2 236 26 VAL CG1 C 22.13 0.35 2 237 26 VAL HA H 3.44 0.02 1 238 26 VAL C C 177.29 0.35 1 239 26 VAL HG2 H 0.62 0.02 2 240 26 VAL CG2 C 20.13 0.35 2 241 26 VAL HB H 1.89 0.02 1 242 27 LYS N N 117.55 0.25 1 243 27 LYS CG C 25.73 0.35 1 244 27 LYS HB2 H 1.64 0.02 2 245 27 LYS HB3 H 1.72 0.02 2 246 27 LYS HA H 3.56 0.02 1 247 27 LYS C C 177.29 0.35 1 248 27 LYS HE2 H 2.73 0.02 1 249 27 LYS H H 8.51 0.02 1 250 27 LYS HE3 H 2.73 0.02 1 251 27 LYS CA C 60.83 0.35 1 252 27 LYS CB C 32.53 0.35 1 253 27 LYS HG2 H 1.06 0.02 1 254 27 LYS HG3 H 1.06 0.02 1 255 27 LYS CE C 41.33 0.35 1 256 28 ALA N N 117.96 0.25 1 257 28 ALA H H 7.68 0.02 1 258 28 ALA CA C 55.03 0.35 1 259 28 ALA CB C 17.93 0.35 1 260 28 ALA HA H 3.97 0.02 1 261 28 ALA C C 179.99 0.35 1 262 28 ALA HB H 1.44 0.02 1 263 29 LEU N N 120.44 0.25 1 264 29 LEU CG C 25.43 0.35 1 265 29 LEU HB2 H 1.55 0.02 2 266 29 LEU HB3 H 1.96 0.02 2 267 29 LEU HA H 3.98 0.02 1 268 29 LEU C C 176.89 0.35 1 269 29 LEU HD1 H 0.06 0.02 1 270 29 LEU HD2 H 0.06 0.02 1 271 29 LEU CD1 C 23.63 0.35 1 272 29 LEU CD2 C 23.63 0.35 1 273 29 LEU H H 7.49 0.02 1 274 29 LEU HG H 0.70 0.02 1 275 29 LEU CA C 58.03 0.35 1 276 29 LEU CB C 41.23 0.35 1 277 30 LEU N N 115.33 0.25 1 278 30 LEU CG C 24.63 0.35 1 279 30 LEU HB2 H 1.59 0.02 2 280 30 LEU HB3 H 0.65 0.02 2 281 30 LEU HA H 3.54 0.02 1 282 30 LEU C C 179.19 0.35 1 283 30 LEU CD1 C 21.63 0.35 1 284 30 LEU CD2 C 21.63 0.35 1 285 30 LEU H H 7.79 0.02 1 286 30 LEU CA C 57.63 0.35 1 287 30 LEU HG H 0.06 0.02 1 288 30 LEU CB C 40.03 0.35 1 289 31 ARG N N 116.50 0.25 1 290 31 ARG HB2 H 1.78 0.02 1 291 31 ARG HB3 H 1.78 0.02 1 292 31 ARG HA H 4.49 0.02 1 293 31 ARG C C 181.09 0.35 1 294 31 ARG HD2 H 3.10 0.02 1 295 31 ARG HD3 H 3.10 0.02 1 296 31 ARG H H 8.10 0.02 1 297 31 ARG CA C 58.83 0.35 1 298 31 ARG CB C 30.18 0.35 1 299 31 ARG HG2 H 1.06 0.02 1 300 31 ARG CD C 43.13 0.35 1 301 31 ARG HG3 H 1.06 0.02 1 302 32 ARG N N 122.07 0.25 1 303 32 ARG HB2 H 1.93 0.02 1 304 32 ARG HB3 H 1.93 0.02 1 305 32 ARG HA H 4.11 0.02 1 306 32 ARG C C 177.69 0.35 1 307 32 ARG HD2 H 3.12 0.02 1 308 32 ARG HD3 H 3.12 0.02 1 309 32 ARG H H 8.30 0.02 1 310 32 ARG CA C 59.03 0.35 1 312 32 ARG HG2 H 1.01 0.02 1 313 32 ARG CD C 43.63 0.35 1 314 32 ARG HG3 H 1.01 0.02 1 315 33 LEU N N 116.16 0.25 1 316 33 LEU CG C 26.33 0.35 1 317 33 LEU HB2 H 1.75 0.02 2 318 33 LEU HB3 H 1.60 0.02 2 319 33 LEU HA H 4.46 0.02 1 320 33 LEU C C 175.29 0.35 1 321 33 LEU HD1 H 0.69 0.02 1 322 33 LEU HD2 H 0.69 0.02 1 323 33 LEU CD1 C 22.03 0.35 1 324 33 LEU CD2 C 22.03 0.35 1 325 33 LEU H H 7.26 0.02 1 326 33 LEU HG H 1.90 0.02 1 327 33 LEU CA C 54.23 0.35 1 328 33 LEU CB C 41.73 0.35 1 329 34 GLY N N 104.98 0.25 1 330 34 GLY HA2 H 3.66 0.02 2 331 34 GLY H H 7.74 0.02 1 332 34 GLY HA3 H 4.15 0.02 2 333 34 GLY CA C 45.23 0.35 1 334 34 GLY C C 174.09 0.35 1 335 35 ALA N N 121.54 0.25 1 336 35 ALA H H 7.95 0.02 1 337 35 ALA CA C 51.43 0.35 1 338 35 ALA CB C 20.83 0.35 1 339 35 ALA HA H 4.60 0.02 1 340 35 ALA C C 176.99 0.35 1 341 35 ALA HB H 1.38 0.02 1 342 36 LYS N N 117.82 0.25 1 343 36 LYS CG C 25.23 0.35 1 344 36 LYS HB2 H 1.77 0.02 2 345 36 LYS HB3 H 1.84 0.02 2 346 36 LYS HA H 4.64 0.02 1 347 36 LYS C C 175.59 0.35 1 348 36 LYS H H 8.38 0.02 1 349 36 LYS CA C 55.03 0.35 1 350 36 LYS CB C 34.03 0.35 1 351 36 LYS HG2 H 1.35 0.02 1 352 36 LYS HG3 H 1.35 0.02 1 353 36 LYS CE C 42.03 0.35 1 354 37 VAL N N 122.65 0.25 1 355 37 VAL H H 8.78 0.02 1 356 37 VAL CA C 60.53 0.35 1 357 37 VAL CB C 34.13 0.35 1 358 37 VAL HG1 H 0.87 0.02 1 359 37 VAL CG1 C 21.63 0.35 1 360 37 VAL HA H 5.32 0.02 1 361 37 VAL C C 177.39 0.35 1 362 37 VAL HG2 H 0.87 0.02 1 363 37 VAL CG2 C 21.63 0.35 1 364 37 VAL HB H 1.75 0.02 1 365 38 THR N N 119.22 0.25 1 366 38 THR H H 8.61 0.02 1 367 38 THR CA C 59.03 0.35 1 368 38 THR CB C 70.43 0.35 1 369 38 THR HA H 4.80 0.02 1 370 38 THR C C 172.89 0.35 1 371 38 THR HG2 H 1.06 0.02 1 372 38 THR HB H 4.26 0.02 1 373 39 ASP N N 118.40 0.25 1 374 39 ASP H H 8.40 0.02 1 375 39 ASP HB2 H 2.50 0.02 2 376 39 ASP CA C 55.13 0.35 1 377 39 ASP HB3 H 2.76 0.02 2 378 39 ASP CB C 42.43 0.35 1 379 39 ASP HA H 4.95 0.02 1 380 39 ASP C C 175.59 0.35 1 381 40 SER N N 112.81 0.25 1 382 40 SER H H 7.62 0.02 1 383 40 SER HB2 H 3.63 0.02 1 384 40 SER CA C 56.63 0.35 1 385 40 SER HB3 H 3.63 0.02 1 386 40 SER CB C 64.23 0.35 1 387 40 SER HA H 4.66 0.02 1 388 40 SER C C 172.59 0.35 1 389 41 VAL N N 124.25 0.25 1 390 41 VAL H H 8.64 0.02 1 391 41 VAL CA C 61.83 0.35 1 392 41 VAL CB C 32.53 0.35 1 393 41 VAL HG1 H 0.71 0.02 1 394 41 VAL CG1 C 21.83 0.35 1 395 41 VAL HA H 4.02 0.02 1 396 41 VAL C C 174.09 0.35 1 397 41 VAL HG2 H 0.71 0.02 1 398 41 VAL CG2 C 21.83 0.35 1 399 41 VAL HB H 1.76 0.02 1 400 42 SER N N 123.32 0.25 1 401 42 SER H H 9.23 0.02 1 402 42 SER HB2 H 3.66 0.02 2 403 42 SER CA C 56.83 0.35 1 404 42 SER HB3 H 4.09 0.02 2 405 42 SER CB C 67.03 0.35 1 406 42 SER HA H 4.53 0.02 1 407 42 SER C C 172.59 0.35 1 408 43 ARG N N 116.59 0.25 1 409 43 ARG CG C 28.93 0.35 1 410 43 ARG HA H 4.02 0.02 1 411 43 ARG C C 176.49 0.35 1 412 43 ARG HD2 H 3.15 0.02 1 413 43 ARG HD3 H 3.15 0.02 1 414 43 ARG H H 8.85 0.02 1 415 43 ARG CA C 58.63 0.35 1 416 43 ARG CB C 29.23 0.35 1 417 43 ARG HG2 H 1.79 0.02 1 418 43 ARG CD C 42.93 0.35 1 419 43 ARG HG3 H 1.79 0.02 1 420 44 LYS N N 115.17 0.25 1 421 44 LYS CG C 24.53 0.35 1 422 44 LYS HB2 H 1.92 0.02 2 423 44 LYS HB3 H 1.33 0.02 2 424 44 LYS HA H 4.10 0.02 1 425 44 LYS C C 176.39 0.35 1 426 44 LYS HD2 H 1.56 0.02 1 427 44 LYS HD3 H 1.56 0.02 1 428 44 LYS HE2 H 2.87 0.02 1 429 44 LYS H H 7.92 0.02 1 430 44 LYS HE3 H 2.87 0.02 1 431 44 LYS CA C 55.43 0.35 1 432 44 LYS CB C 32.23 0.35 1 433 44 LYS CD C 27.83 0.35 1 434 44 LYS CE C 42.03 0.35 1 435 45 THR N N 119.31 0.25 1 436 45 THR H H 7.64 0.02 1 437 45 THR CA C 65.23 0.35 1 438 45 THR CB C 68.63 0.35 1 439 45 THR HA H 3.40 0.02 1 440 45 THR C C 172.39 0.35 1 441 45 THR HB H 4.02 0.02 1 442 45 THR CG2 C 21.53 0.35 1 443 46 SER N N 122.91 0.25 1 444 46 SER H H 8.65 0.02 1 445 46 SER HB2 H 3.47 0.02 2 446 46 SER CA C 60.33 0.35 1 447 46 SER HB3 H 3.31 0.02 2 448 46 SER CB C 61.83 0.35 1 449 46 SER HA H 3.95 0.02 1 450 46 SER C C 172.49 0.35 1 451 47 TYR N N 110.00 0.25 1 452 47 TYR CG C 117.43 0.35 1 453 47 TYR HB2 H 2.06 0.02 2 454 47 TYR HB3 H 2.46 0.02 2 455 47 TYR HA H 4.76 0.02 1 456 47 TYR C C 173.39 0.35 1 457 47 TYR HD1 H 6.26 0.02 1 458 47 TYR HD2 H 6.26 0.02 1 459 47 TYR CD1 C 133.33 0.35 1 460 47 TYR HE1 H 6.54 0.02 1 461 47 TYR CD2 C 133.33 0.35 1 462 47 TYR HE2 H 6.54 0.02 1 463 47 TYR CE1 C 117.73 0.35 1 464 47 TYR CE2 C 117.73 0.35 1 465 47 TYR H H 6.80 0.02 1 466 47 TYR CA C 56.73 0.35 1 467 47 TYR CB C 44.53 0.35 1 468 48 LEU N N 121.53 0.25 1 469 48 LEU CG C 26.73 0.35 1 470 48 LEU HB2 H 1.68 0.02 2 471 48 LEU HB3 H 0.80 0.02 2 472 48 LEU HA H 5.02 0.02 1 473 48 LEU C C 174.59 0.35 1 474 48 LEU HD1 H 0.64 0.02 1 475 48 LEU HD2 H 0.64 0.02 1 476 48 LEU H H 8.49 0.02 1 477 48 LEU HG H 1.17 0.02 1 478 48 LEU CA C 52.33 0.35 1 479 48 LEU CB C 44.33 0.35 1 480 49 VAL N N 128.59 0.25 1 481 49 VAL H H 9.54 0.02 1 482 49 VAL CA C 61.43 0.35 1 484 49 VAL HG1 H 0.67 0.02 2 485 49 VAL CG1 C 20.83 0.35 2 486 49 VAL HA H 4.70 0.02 1 487 49 VAL C C 174.29 0.35 1 488 49 VAL HG2 H -0.08 0.02 2 489 49 VAL CG2 C 21.83 0.35 2 490 49 VAL HB H 2.05 0.02 1 491 50 VAL N N 126.29 0.25 1 492 50 VAL H H 9.07 0.02 1 493 50 VAL CA C 61.23 0.35 1 494 50 VAL CB C 32.83 0.35 1 495 50 VAL HG1 H 0.26 0.02 2 496 50 VAL CG1 C 22.03 0.35 1 497 50 VAL HA H 4.22 0.02 1 498 50 VAL C C 175.79 0.35 1 499 50 VAL HG2 H 0.88 0.02 2 500 50 VAL CG2 C 22.03 0.35 1 501 50 VAL HB H 1.94 0.02 1 502 51 GLY N N 113.13 0.25 1 503 51 GLY HA2 H 3.26 0.02 2 504 51 GLY H H 8.71 0.02 1 505 51 GLY HA3 H 4.32 0.02 2 506 51 GLY CA C 43.63 0.35 1 509 52 GLU CG C 36.13 0.35 1 510 52 GLU HB2 H 1.94 0.02 2 511 52 GLU HB3 H 2.17 0.02 2 512 52 GLU HA H 4.13 0.02 1 513 52 GLU C C 177.09 0.35 1 514 52 GLU H H 8.59 0.02 1 515 52 GLU CA C 56.43 0.35 1 516 52 GLU CB C 30.43 0.35 1 517 52 GLU HG2 H 2.31 0.02 2 518 52 GLU HG3 H 1.27 0.02 2 519 53 ASN HD21 H 6.89 0.02 1 520 53 ASN N N 116.05 0.25 1 521 53 ASN HD22 H 7.73 0.02 1 522 53 ASN ND2 N 114.44 0.25 1 523 53 ASN H H 9.31 0.02 1 524 53 ASN CA C 54.03 0.35 1 525 53 ASN HB2 H 2.90 0.02 1 527 53 ASN HB3 H 2.90 0.02 1 528 53 ASN HA H 4.44 0.02 1 529 54 PRO CG C 26.53 0.35 1 530 54 PRO HB2 H 1.62 0.02 1 531 54 PRO HB3 H 1.62 0.02 1 532 54 PRO HA H 3.94 0.02 1 533 54 PRO C C 177.09 0.35 1 534 54 PRO HD2 H 3.46 0.02 2 535 54 PRO HD3 H 3.76 0.02 2 536 54 PRO CA C 63.43 0.35 1 537 54 PRO CB C 33.73 0.35 1 538 54 PRO CD C 50.63 0.35 1 539 55 GLY N N 106.97 0.25 1 540 55 GLY HA2 H 4.20 0.02 2 541 55 GLY H H 8.22 0.02 1 542 55 GLY HA3 H 3.93 0.02 2 543 55 GLY CA C 44.63 0.35 1 544 55 GLY C C 175.59 0.35 1 545 56 SER N N 116.77 0.25 1 546 56 SER H H 8.72 0.02 1 547 56 SER HB2 H 3.95 0.02 1 548 56 SER CA C 61.13 0.35 1 549 56 SER HB3 H 3.95 0.02 1 550 56 SER CB C 63.13 0.35 1 551 56 SER HA H 4.22 0.02 1 552 56 SER C C 176.23 0.35 1 553 57 LYS N N 121.50 0.25 1 554 57 LYS H H 8.54 0.02 1 555 57 LYS HB2 H 1.72 0.02 2 556 57 LYS CA C 60.23 0.35 1 557 57 LYS HB3 H 1.45 0.02 2 558 57 LYS CB C 33.23 0.35 1 559 57 LYS HA H 3.75 0.02 1 560 57 LYS C C 177.51 0.35 1 561 58 LEU N N 116.72 0.25 1 562 58 LEU CG C 25.83 0.35 1 563 58 LEU HB2 H 1.12 0.02 2 564 58 LEU HB3 H 1.98 0.02 2 565 58 LEU HA H 3.94 0.02 1 566 58 LEU C C 177.09 0.35 1 567 58 LEU HD1 H 1.39 0.02 1 568 58 LEU HD2 H 1.39 0.02 1 569 58 LEU CD1 C 23.83 0.35 1 570 58 LEU CD2 C 23.83 0.35 1 571 58 LEU H H 7.51 0.02 1 572 58 LEU CA C 58.13 0.35 1 573 58 LEU HG H 0.85 0.02 1 574 58 LEU CB C 42.03 0.35 1 575 59 GLU N N 117.64 0.25 1 576 59 GLU CG C 36.43 0.35 1 577 59 GLU HB2 H 1.34 0.02 2 578 59 GLU HB3 H 1.98 0.02 2 579 59 GLU HA H 4.06 0.02 1 580 59 GLU C C 179.29 0.35 1 581 59 GLU H H 7.28 0.02 1 582 59 GLU CA C 59.03 0.35 1 583 59 GLU CB C 28.63 0.35 1 584 59 GLU HG2 H 2.81 0.02 1 585 59 GLU HG3 H 2.81 0.02 1 586 60 LYS N N 119.11 0.25 1 587 60 LYS CG C 24.83 0.35 1 588 60 LYS HB2 H 1.79 0.02 2 589 60 LYS HB3 H 1.73 0.02 2 590 60 LYS HA H 4.01 0.02 1 591 60 LYS C C 177.89 0.35 1 592 60 LYS HE2 H 2.86 0.02 1 593 60 LYS H H 7.63 0.02 1 594 60 LYS HE3 H 2.86 0.02 1 595 60 LYS CA C 58.73 0.35 1 596 60 LYS CB C 31.93 0.35 1 597 60 LYS HG2 H 0.88 0.02 1 598 60 LYS CD C 31.53 0.35 1 599 60 LYS HG3 H 0.88 0.02 1 600 60 LYS CE C 41.93 0.35 1 601 61 ALA N N 119.44 0.25 1 602 61 ALA H H 8.18 0.02 1 603 61 ALA CA C 55.63 0.35 1 604 61 ALA CB C 18.53 0.35 1 605 61 ALA HA H 3.76 0.02 1 606 61 ALA C C 179.39 0.35 1 607 61 ALA HB H 1.38 0.02 1 608 62 ARG N N 116.23 0.25 1 609 62 ARG HB2 H 1.82 0.02 1 610 62 ARG HB3 H 1.82 0.02 1 611 62 ARG HA H 4.02 0.02 1 612 62 ARG C C 179.79 0.35 1 613 62 ARG HD2 H 3.12 0.02 1 614 62 ARG HD3 H 3.12 0.02 1 615 62 ARG H H 8.06 0.02 1 616 62 ARG CA C 58.93 0.35 1 617 62 ARG CB C 29.63 0.35 1 618 62 ARG HG2 H 1.10 0.02 1 619 62 ARG CD C 42.53 0.35 1 620 62 ARG HG3 H 1.10 0.02 1 621 63 ALA N N 121.29 0.25 1 622 63 ALA H H 7.88 0.02 1 623 63 ALA CA C 54.63 0.35 1 625 63 ALA HA H 4.16 0.02 1 626 63 ALA C C 179.39 0.35 1 627 63 ALA HB H 1.44 0.02 1 628 64 LEU N N 115.03 0.25 1 629 64 LEU CG C 25.73 0.35 1 630 64 LEU HB2 H 1.59 0.02 2 631 64 LEU HB3 H 1.37 0.02 2 632 64 LEU HA H 4.24 0.02 1 633 64 LEU C C 176.69 0.35 1 634 64 LEU HD1 H 0.58 0.02 1 635 64 LEU HD2 H 0.58 0.02 1 636 64 LEU CD1 C 22.03 0.35 1 637 64 LEU CD2 C 22.03 0.35 1 638 64 LEU H H 7.55 0.02 1 639 64 LEU HG H 1.66 0.02 1 640 64 LEU CA C 54.33 0.35 1 641 64 LEU CB C 43.93 0.35 1 643 65 GLY HA2 H 3.95 0.02 2 644 65 GLY H H 7.71 0.02 1 645 65 GLY HA3 H 3.70 0.02 2 646 65 GLY CA C 46.03 0.35 1 647 65 GLY C C 174.49 0.35 1 648 66 VAL N N 124.64 0.25 1 649 66 VAL H H 8.10 0.02 1 650 66 VAL CA C 59.83 0.35 1 651 66 VAL CB C 33.53 0.35 1 652 66 VAL HA H 3.94 0.02 1 653 66 VAL C C 173.19 0.35 1 654 66 VAL HB H 1.62 0.02 1 655 67 PRO CG C 27.03 0.35 1 656 67 PRO HB2 H 1.99 0.02 1 657 67 PRO HB3 H 1.99 0.02 1 658 67 PRO HA H 4.39 0.02 1 659 67 PRO C C 175.19 0.35 1 660 67 PRO HD2 H 3.95 0.02 2 661 67 PRO HD3 H 3.73 0.02 2 662 67 PRO CA C 62.93 0.35 1 663 67 PRO CB C 32.53 0.35 1 664 67 PRO CD C 50.33 0.35 1 665 68 THR N N 108.00 0.25 1 666 68 THR H H 7.98 0.02 1 667 68 THR CA C 58.63 0.35 1 668 68 THR CB C 71.43 0.35 1 669 68 THR HA H 5.56 0.02 1 670 68 THR C C 174.59 0.35 1 671 68 THR HG2 H 1.05 0.02 1 672 68 THR CG2 C 21.23 0.35 1 673 68 THR HB H 4.16 0.02 1 674 69 LEU N N 120.16 0.25 1 675 69 LEU HB2 H 1.37 0.02 2 676 69 LEU HB3 H 1.47 0.02 2 677 69 LEU HA H 5.07 0.02 1 678 69 LEU C C 176.99 0.35 1 679 69 LEU H H 8.80 0.02 1 680 69 LEU CA C 52.93 0.35 1 681 69 LEU HG H 0.63 0.02 1 682 69 LEU CB C 46.73 0.35 1 683 70 THR N N 112.28 0.25 1 684 70 THR H H 8.90 0.02 1 685 70 THR CA C 60.93 0.35 1 686 70 THR CB C 70.53 0.35 1 687 70 THR HA H 4.63 0.02 1 688 70 THR C C 174.59 0.35 1 689 70 THR HG2 H 1.26 0.02 1 690 70 THR CG2 C 21.83 0.35 1 691 70 THR HB H 4.74 0.02 1 692 71 GLU N N 121.45 0.25 1 693 71 GLU CG C 35.83 0.35 1 694 71 GLU HB2 H 1.95 0.02 1 695 71 GLU HB3 H 1.95 0.02 1 696 71 GLU HA H 3.33 0.02 1 697 71 GLU C C 176.89 0.35 1 698 71 GLU H H 9.15 0.02 1 699 71 GLU CA C 60.53 0.35 1 700 71 GLU CB C 29.53 0.35 1 701 71 GLU HG2 H 2.19 0.02 1 702 71 GLU HG3 H 2.19 0.02 1 703 72 GLU N N 115.05 0.25 1 704 72 GLU CG C 36.43 0.35 1 705 72 GLU HB2 H 1.94 0.02 1 706 72 GLU HB3 H 1.94 0.02 1 707 72 GLU HA H 3.96 0.02 1 708 72 GLU C C 179.69 0.35 1 709 72 GLU H H 8.36 0.02 1 710 72 GLU CA C 59.73 0.35 1 711 72 GLU CB C 29.23 0.35 1 712 72 GLU HG2 H 2.23 0.02 1 713 72 GLU HG3 H 2.23 0.02 1 714 73 GLU N N 118.33 0.25 1 715 73 GLU H H 7.58 0.02 1 716 73 GLU HB2 H 1.90 0.02 1 717 73 GLU CA C 58.73 0.35 1 718 73 GLU HB3 H 1.90 0.02 1 719 73 GLU CB C 30.13 0.35 1 720 73 GLU HA H 3.77 0.02 1 721 73 GLU C C 179.79 0.35 1 722 74 LEU N N 122.36 0.25 1 723 74 LEU CG C 24.53 0.35 1 724 74 LEU HB2 H 1.04 0.02 2 725 74 LEU HB3 H 2.10 0.02 2 726 74 LEU HA H 3.86 0.02 1 727 74 LEU C C 177.79 0.35 1 728 74 LEU HD1 H 0.41 0.02 1 729 74 LEU HD2 H 0.41 0.02 1 730 74 LEU CD1 C 22.73 0.35 1 731 74 LEU CD2 C 22.73 0.35 1 732 74 LEU H H 8.69 0.02 1 733 74 LEU HG H 0.48 0.02 1 734 74 LEU CA C 58.13 0.35 1 735 74 LEU CB C 39.83 0.35 1 736 75 TYR N N 117.35 0.25 1 737 75 TYR CG C 119.23 0.35 1 738 75 TYR HB2 H 3.00 0.02 1 739 75 TYR HB3 H 3.00 0.02 1 740 75 TYR HA H 4.17 0.02 1 741 75 TYR C C 178.39 0.35 1 742 75 TYR HD1 H 6.92 0.02 1 743 75 TYR HD2 H 6.92 0.02 1 744 75 TYR CD1 C 131.73 0.35 1 745 75 TYR HE1 H 6.53 0.02 1 746 75 TYR CD2 C 131.73 0.35 1 747 75 TYR HE2 H 6.53 0.02 1 748 75 TYR CE1 C 118.93 0.35 1 749 75 TYR CE2 C 118.93 0.35 1 750 75 TYR H H 7.84 0.02 1 751 75 TYR CA C 61.13 0.35 1 752 75 TYR CB C 35.83 0.35 1 753 76 ARG N N 119.00 0.25 1 754 76 ARG HB2 H 1.86 0.02 1 755 76 ARG HB3 H 1.86 0.02 1 756 76 ARG HA H 4.14 0.02 1 757 76 ARG C C 178.99 0.35 1 758 76 ARG HD2 H 3.19 0.02 1 759 76 ARG HD3 H 3.19 0.02 1 760 76 ARG H H 7.98 0.02 1 761 76 ARG CA C 59.53 0.35 1 762 76 ARG CB C 30.23 0.35 1 763 77 LEU N N 123.61 0.25 1 764 77 LEU CG C 31.53 0.35 1 765 77 LEU HB2 H 1.45 0.02 2 766 77 LEU HB3 H 1.89 0.02 2 767 77 LEU HA H 4.15 0.02 1 768 77 LEU C C 178.59 0.35 1 769 77 LEU HD1 H 0.04 0.02 2 770 77 LEU HD2 H 0.53 0.02 2 771 77 LEU CD1 C 24.43 0.35 1 772 77 LEU CD2 C 24.43 0.35 1 773 77 LEU H H 7.90 0.02 1 774 77 LEU CA C 58.83 0.35 1 775 77 LEU CB C 41.43 0.35 1 776 78 LEU N N 117.38 0.25 1 777 78 LEU HB2 H 1.19 0.02 2 778 78 LEU HB3 H 1.90 0.02 2 779 78 LEU HA H 3.66 0.02 1 780 78 LEU C C 180.79 0.35 1 781 78 LEU HD1 H 0.58 0.02 2 782 78 LEU HD2 H 0.50 0.02 2 783 78 LEU CD1 C 22.93 0.35 2 784 78 LEU CD2 C 23.73 0.35 2 785 78 LEU H H 8.50 0.02 1 786 78 LEU CA C 58.53 0.35 1 787 78 LEU CB C 40.83 0.35 1 788 79 GLU N N 122.40 0.25 1 789 79 GLU CG C 35.53 0.35 1 790 79 GLU HB2 H 1.95 0.02 1 791 79 GLU HB3 H 1.95 0.02 1 792 79 GLU HA H 4.25 0.02 1 793 79 GLU C C 179.29 0.35 1 794 79 GLU H H 8.42 0.02 1 795 79 GLU CA C 59.13 0.35 1 796 79 GLU CB C 29.83 0.35 1 797 79 GLU HG2 H 2.40 0.02 1 798 79 GLU HG3 H 2.40 0.02 1 799 80 ALA N N 122.33 0.25 1 800 80 ALA H H 8.05 0.02 1 801 80 ALA CA C 54.93 0.35 1 802 80 ALA CB C 17.93 0.35 1 803 80 ALA HA H 4.10 0.02 1 804 80 ALA C C 180.49 0.35 1 805 80 ALA HB H 1.52 0.02 1 806 81 ARG N N 112.21 0.25 1 807 81 ARG HB2 H 1.70 0.02 1 808 81 ARG HB3 H 1.70 0.02 1 809 81 ARG HA H 4.27 0.02 1 810 81 ARG C C 177.49 0.35 1 811 81 ARG HD2 H 3.16 0.02 1 812 81 ARG HD3 H 3.16 0.02 1 813 81 ARG H H 8.18 0.02 1 814 81 ARG CA C 56.83 0.35 1 816 81 ARG CD C 42.23 0.35 2 817 82 THR N N 105.06 0.25 1 818 82 THR H H 7.96 0.02 1 819 82 THR CA C 62.53 0.35 1 820 82 THR CB C 71.53 0.35 1 821 82 THR HA H 4.40 0.02 1 822 82 THR C C 176.19 0.35 1 823 82 THR HG2 H 1.11 0.02 1 824 82 THR CG2 C 21.13 0.35 1 825 82 THR HB H 4.12 0.02 1 826 83 GLY N N 111.07 0.25 1 827 83 GLY HA2 H 4.09 0.02 2 828 83 GLY H H 8.23 0.02 1 829 83 GLY HA3 H 3.80 0.02 2 830 83 GLY CA C 45.83 0.35 1 831 83 GLY C C 173.09 0.35 1 832 84 LYS N N 120.01 0.25 1 833 84 LYS CG C 24.73 0.35 1 834 84 LYS HB2 H 1.54 0.02 1 835 84 LYS HB3 H 1.54 0.02 1 836 84 LYS HA H 4.47 0.02 1 837 84 LYS C C 174.69 0.35 1 838 84 LYS HD2 H 2.86 0.02 1 839 84 LYS HD3 H 2.86 0.02 1 840 84 LYS H H 8.01 0.02 1 841 84 LYS CA C 54.33 0.35 1 842 84 LYS CB C 34.83 0.35 1 843 84 LYS HG2 H 0.56 0.02 2 844 84 LYS HG3 H 1.24 0.02 2 845 84 LYS CE C 42.03 0.35 1 846 85 LYS N N 117.46 0.25 1 847 85 LYS CG C 24.63 0.35 1 848 85 LYS HB2 H 1.51 0.02 2 849 85 LYS HB3 H 1.95 0.02 2 850 85 LYS HA H 4.16 0.02 1 851 85 LYS C C 178.59 0.35 1 852 85 LYS HE2 H 2.86 0.02 1 853 85 LYS H H 8.34 0.02 1 854 85 LYS CA C 55.13 0.35 1 855 85 LYS HE3 H 2.86 0.02 1 856 85 LYS CB C 33.13 0.35 1 857 85 LYS CE C 41.93 0.35 1 858 86 ALA N N 125.65 0.25 1 859 86 ALA H H 9.59 0.02 1 860 86 ALA CA C 55.83 0.35 1 861 86 ALA CB C 17.43 0.35 1 862 86 ALA HA H 3.69 0.02 1 863 86 ALA C C 179.09 0.35 1 864 86 ALA HB H 1.06 0.02 1 865 87 GLU N N 113.70 0.25 1 866 87 GLU CG C 36.13 0.35 1 867 87 GLU HB2 H 1.56 0.02 1 868 87 GLU HB3 H 1.56 0.02 1 869 87 GLU HA H 3.86 0.02 1 870 87 GLU C C 177.79 0.35 1 871 87 GLU H H 8.97 0.02 1 872 87 GLU CA C 58.93 0.35 1 873 87 GLU CB C 28.53 0.35 1 874 87 GLU HG2 H 2.14 0.02 1 875 87 GLU HG3 H 2.14 0.02 1 876 88 GLU N N 116.97 0.25 1 877 88 GLU CG C 35.83 0.35 1 878 88 GLU HB2 H 1.99 0.02 1 879 88 GLU HB3 H 1.99 0.02 1 880 88 GLU HA H 4.05 0.02 1 881 88 GLU C C 177.29 0.35 1 882 88 GLU H H 7.51 0.02 1 883 88 GLU CA C 57.23 0.35 1 884 88 GLU CB C 29.83 0.35 1 885 88 GLU HG2 H 2.19 0.02 1 886 88 GLU HG3 H 2.19 0.02 1 887 89 LEU N N 118.89 0.25 1 888 89 LEU CG C 25.93 0.35 1 889 89 LEU HB2 H 1.35 0.02 2 890 89 LEU HB3 H 1.78 0.02 2 891 89 LEU HA H 4.10 0.02 1 893 89 LEU CD1 C 22.73 0.35 1 894 89 LEU CD2 C 22.73 0.35 1 895 89 LEU H H 7.63 0.02 1 896 89 LEU CA C 55.93 0.35 1 897 89 LEU HG H 0.69 0.02 1 899 90 VAL N N 113.70 0.25 1 900 90 VAL H H 7.67 0.02 1 901 90 VAL CA C 62.73 0.35 1 902 90 VAL CB C 32.53 0.35 1 903 90 VAL HG1 H 0.69 0.02 1 904 90 VAL CG1 C 23.93 0.35 2 905 90 VAL HA H 3.94 0.02 1 907 90 VAL HG2 H 0.69 0.02 1 908 90 VAL CG2 C 19.83 0.35 2 909 90 VAL HB H 1.93 0.02 1 911 91 GLY HA2 H 3.90 0.02 1 912 91 GLY H H 7.81 0.02 1 913 91 GLY HA3 H 3.90 0.02 1 916 92 SER H H 7.73 0.02 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _PubMed_ID 8520220 _Citation_full ; Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A. J. Biomol. NMR 6, 277-293, (1995). ; save_ save_ref-2 _Saveframe_category citation _PubMed_ID 9217263 _Citation_full ; Zimmerman, D. E., Kulikowski, C. A., Huang, Y., Feng, W., Tashiro, M., Shimotakahara, S., Chien, C. Y., Powers, R., and Montelione, G. T. J. Mol. Biol. 269, 592-610, (1997). ; save_ save_ref-3 _Saveframe_category citation _PubMed_ID 11462827 _Citation_full ; Moseley, H.N., Monleon, D., Montelione, G.T. Methods Enzymol, 339, 91-108, (2001). ; save_